--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2020,2021, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
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+ */
+/*! \internal \file
+ * \brief Tests for virial calculation.
+ *
+ * \author Joe Jordan <ejjordan@kth.se>
+ */
+#include "gmxpre.h"
+
+#include "gromacs/mdlib/calcvir.h"
+
+#include <gtest/gtest.h>
+
+#include "testutils/refdata.h"
+#include "testutils/testasserts.h"
+
+namespace gmx
+{
+namespace test
+{
+namespace
+{
+
+
+class CalcvirTest : public ::testing::Test
+{
+public:
+ TestReferenceData refData_;
+ TestReferenceChecker checker_;
+ std::vector<gmx::RVec> coordinates_;
+ std::vector<gmx::RVec> forces_;
+ int numVirialAtoms_;
+ tensor virial_{ { 0 } };
+ FloatingPointTolerance tolerances =
+ FloatingPointTolerance(1e-16, 1.0e-16, 1e-16, 1.0e-7, 1000, 100, false);
+
+ CalcvirTest() :
+ checker_(refData_.rootChecker()),
+ coordinates_{ { 1, 2, 3 },
+ {
+ 4,
+ 5,
+ 6,
+ },
+ { 7, 8, 9 } },
+ forces_{ { 0.9, 0.1, 0.3 }, { 0.4, 0.7, 0.2 }, { 0.5, 1, 0.6 } },
+ numVirialAtoms_(coordinates_.size())
+ {
+ checker_.setDefaultTolerance(tolerances);
+ }
+
+private:
+};
+
+TEST_F(CalcvirTest, CanCalculateVirialAllAtomsInBox)
+{
+ calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, false, nullptr);
+
+ checker_.checkVector(virial_[0], "Virial x");
+ checker_.checkVector(virial_[1], "Virial y");
+ checker_.checkVector(virial_[2], "Virial z");
+}
+
+TEST_F(CalcvirTest, CanCalculateVirialAllAtomsInBoxScrew)
+{
+
+ const matrix box = { { 10, 0, 0 }, { 0, 12, 0 }, { 0, 0, 14 } };
+ calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
+
+ checker_.checkVector(virial_[0], "Virial x");
+ checker_.checkVector(virial_[1], "Virial y");
+ checker_.checkVector(virial_[2], "Virial z");
+}
+
+TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewX)
+{
+
+ const matrix box = { { 5, 0, 0 }, { 0, 10, 0 }, { 0, 0, 12 } };
+ calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
+
+ checker_.checkVector(virial_[0], "Virial x");
+ checker_.checkVector(virial_[1], "Virial y");
+ checker_.checkVector(virial_[2], "Virial z");
+}
+
+TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewY)
+{
+
+ const matrix box = { { 10, 0, 0 }, { 0, 5, 0 }, { 0, 0, 12 } };
+ calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
+
+ checker_.checkVector(virial_[0], "Virial x");
+ checker_.checkVector(virial_[1], "Virial y");
+ checker_.checkVector(virial_[2], "Virial z");
+}
+
+TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewZ)
+{
+
+ const matrix box = { { 10, 0, 0 }, { 0, 12, 0 }, { 0, 0, 5 } };
+ calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
+
+ checker_.checkVector(virial_[0], "Virial x");
+ checker_.checkVector(virial_[1], "Virial y");
+ checker_.checkVector(virial_[2], "Virial z");
+}
+
+TEST_F(CalcvirTest, CanCalculateVirialAtomsOutOfBoxScrewXYZ)
+{
+
+ const matrix box = { { 4, 0, 0 }, { 0, 5, 0 }, { 0, 0, 6 } };
+ calc_vir(numVirialAtoms_, as_rvec_array(coordinates_.data()), as_rvec_array(forces_.data()), virial_, true, box);
+
+ checker_.checkVector(virial_[0], "Virial x");
+ checker_.checkVector(virial_[1], "Virial y");
+ checker_.checkVector(virial_[2], "Virial z");
+}
+
+} // namespace
+} // namespace test
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff